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BioLiP

PDB CCD ID: 0XF
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N7 O
InChI: InChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
InChIKey: XJZVCDVZCRLIKN-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
CACTVS 3.370Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
OpenEye OEToolkits 1.7.6Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N
CACTVS 3.370Cc1ccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)nc1C
ACDLabs 12.01O=C(c2nnc(cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N
Name:6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
ChEMBL: CHEMBL3237561
ZINC: ZINC000095921150
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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